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Molecule
5-Bromo-4-Chloro-3-Indolyl Phosphate Disodium Salt
CAS: 102185-33-1 · C8H6BrClNNa2O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102185-33-1
- Molecular Formula
- C8H6BrClNNa2O4P
- Molecular Mass
- 372.45 g/mol
Identifiers
CAS Registry Number
102185-33-1
SMILES
O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12.[Na].[Na]
InChI Key
NHDSSFOCCPJFRE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClNO4P.2Na/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;;/h1-3,11H,(H2,12,13,14);;
Names and Synonyms
- 5-Bromo-4-Chloro-3-Indolyl Phosphate Disodium Salt Synonym
- 1H-Indol-3-ol, 5-bromo-4-chloro-, 3-(dihydrogen phosphate), sodium salt (1:2) Synonym
- 1H-Indol-3-ol, 5-bromo-4-chloro-, dihydrogen phosphate (ester), disodium salt Synonym
- 5-Bromo-4-chloro-3-indolyl phosphate disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.45 g/mol | CAS Common Chemistry |
| 372.4500000000001 g/mol | RDKit | |
| 375.471 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=P(O)(O)OC1=CNC=2C=CC(Br)=C(Cl)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClNO4P.2Na/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;;/h1-3,11H,(H2,12,13,14);; | CAS Common Chemistry |
| InChI Key | InChIKey=NHDSSFOCCPJFRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-chloro-3-indolyl phosphate disodium salt | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.55000000000001 Ų | RDKit |
| 82.55 Ų | RDKit | |
| LogP | 2.2937000000000003 | RDKit |
| 2.2937 | RDKit | |
| 2.1 | chempirical lib | |
| Molar Refractivity | 75.1888 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 370.87017264200006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 372.45 g/mol. Edit any field — others recompute live.
